4-fluoro-3-(1-phenylethoxymethyl)benzonitrile

C16H14FNO — CID 24705446

IUPAC4-fluoro-3-(1-phenylethoxymethyl)benzonitrile
SMILESCC(OCc1cc(C#N)ccc1F)c1ccccc1
InChIInChI=1S/C16H14FNO/c1-12(14-5-3-2-4-6-14)19-11-15-9-13(10-18)7-8-16(15)17/h2-9,12H,11H2,1H3
InChIKeyQYJQHJUZKRNLQQ-UHFFFAOYSA-N
MW255.29 g/mol
LogP3.98
Rot. Bonds4

About 4-fluoro-3-(1-phenylethoxymethyl)benzonitrile

4-fluoro-3-(1-phenylethoxymethyl)benzonitrile (PubChem CID 24705446) has the molecular formula C16H14FNO and a molecular weight of 255.29 g/mol. Its IUPAC name is 4-fluoro-3-(1-phenylethoxymethyl)benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-(1-phenylethoxymethyl)benzonitrile
PubChem CID24705446
Molecular FormulaC16H14FNO
Molecular Weight255.29 g/mol
Exact Mass255.11
IUPAC Name4-fluoro-3-(1-phenylethoxymethyl)benzonitrile
SMILESCC(OCc1cc(C#N)ccc1F)c1ccccc1
InChIInChI=1S/C16H14FNO/c1-12(14-5-3-2-4-6-14)19-11-15-9-13(10-18)7-8-16(15)17/h2-9,12H,11H2,1H3
InChIKeyQYJQHJUZKRNLQQ-UHFFFAOYSA-N
XLogP3.98
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile
CID 28564819
4-fluoro-3-[[4-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 78930543
3-fluoro-4-(propan-2-yloxymethyl)benzonitrile
CID 24696475
3-[[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]methyl]-4-fluorobenzonitrile
CID 107718208
(5-cyano-2-fluorophenyl)methyl (2S)-2-(benzenesulfonamido)propanoate
CID 55936418
3-[[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]methyl]-4-fluorobenzonitrile
CID 63368105
3-[[2-(1-aminoethyl)-5-methylphenoxy]methyl]-4-fluorobenzonitrile
CID 63640090
(2S)-2-[(5-cyano-2-fluorophenyl)methyl-methylamino]-2-phenylacetamide
CID 37414985
4-fluoro-3-(2-methylbutan-2-yloxymethyl)benzonitrile
CID 29001682
3-fluoro-4-[(1-phenylethylamino)methyl]benzonitrile
CID 43179320
3-[(5-cyano-2-fluorophenyl)methoxy]-2-methylbenzoic acid
CID 82808999
4-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 81360543

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(1-phenylethoxymethyl)benzonitrile?
The IUPAC name of 4-fluoro-3-(1-phenylethoxymethyl)benzonitrile (CID 24705446) is 4-fluoro-3-(1-phenylethoxymethyl)benzonitrile.
What is the SMILES notation for 4-fluoro-3-(1-phenylethoxymethyl)benzonitrile?
The canonical SMILES for 4-fluoro-3-(1-phenylethoxymethyl)benzonitrile is CC(OCc1cc(C#N)ccc1F)c1ccccc1.
What is the InChIKey of 4-fluoro-3-(1-phenylethoxymethyl)benzonitrile?
The InChIKey is QYJQHJUZKRNLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO/c1-12(14-5-3-2-4-6-14)19-11-15-9-13(10-18)7-8-16(15)17/h2-9,12H,11H2,1H3.
What are the key properties of 4-fluoro-3-(1-phenylethoxymethyl)benzonitrile?
4-fluoro-3-(1-phenylethoxymethyl)benzonitrile has a molecular weight of 255.29 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(1-phenylethoxymethyl)benzonitrile is sourced from PubChem (CID 24705446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).